ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate

C33H42N4O7 — CID 16724136

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C33H42N4O7/c1-5-44-30(40)16-14-24(13-15-29(34)39)35-31(41)26(17-20(2)3)36-32(42)27-18-22-9-6-7-10-23(22)19-37(27)33(43)25-11-8-12-28(38)21(25)4/h6-12,14,16,20,24,26-27,38H,5,13,15,17-19H2,1-4H3,(H2,34,39)(H,35,41)(H,36,42)/b16-14+/t24-,26-,27-/m0/s1
InChIKeyHOBHXGWPPSOFBU-NOMZNWIRSA-N
MW606.72 g/mol
LogP2.67
Rot. Bonds13

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16724136) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate
PubChem CID16724136
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C33H42N4O7/c1-5-44-30(40)16-14-24(13-15-29(34)39)35-31(41)26(17-20(2)3)36-32(42)27-18-22-9-6-7-10-23(22)19-37(27)33(43)25-11-8-12-28(38)21(25)4/h6-12,14,16,20,24,26-27,38H,5,13,15,17-19H2,1-4H3,(H2,34,39)(H,35,41)(H,36,42)/b16-14+/t24-,26-,27-/m0/s1
InChIKeyHOBHXGWPPSOFBU-NOMZNWIRSA-N
XLogP2.67
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate (CID 16724136) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is HOBHXGWPPSOFBU-NOMZNWIRSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-5-44-30(40)16-14-24(13-15-29(34)39)35-31(41)26(17-20(2)3)36-32(42)27-18-22-9-6-7-10-23(22)19-37(27)33(43)25-11-8-12-28(38)21(25)4/h6-12,14,16,20,24,26-27,38H,5,13,15,17-19H2,1-4H3,(H2,34,39)(H,35,41)(H,36,42)/b16-14+/t24-,26-,27-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 606.72 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16724136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).